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PUBCHEM-ZINC05898837

 MMsINC code: MMs03434990
Type: Neutral
Formula: C22H24N3O4+
SMILES:   O(C)c1cc(ccc1OC)C1[n+]2c3c([nH]c2NC(=C)C1C(OCC)=O)cccc3
InChI:   InChI=1/C22H23N3O4/c1-5-29-21(26)19-13(2)23-22-24-15-8-6-7-9-16(15)25(22)20(19)14-10-11-17(27-3)18(12-14)28-4/h6-12,19-20H,2,5H2,1,3-4H3,(H,23,24)/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -5.14354  SlogP: 3.276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.306271  Sterimol/B1: 2.54916  Sterimol/B2: 4.68299  Sterimol/B3: 5.40518
  Sterimol/B4: 9.87319  Sterimol/L: 16.2056 
 
 Surface and Volume Properties
  Accessible surface: 664.062  Positive charged surface: 493.468  Negative charged surface: 170.594  Volume: 376.375
  Hydrophobic surface: 510.543  Hydrophilic surface: 153.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.